Merge branch 'main' into qcarchive_update

.gitattributes

@@ -1,2 +1,3 @@
 *.ipynb linguist-documentation
 *.html linguist-documentation
+espaloma/_version.py export-subst

.github/workflows/CI.yaml

@@ -20,7 +20,7 @@ concurrency:
 
 defaults:
   run:
-    shell: bash -l {0}
+    shell: bash -leo pipefail {0}
 
 jobs:
   test:
@@ -31,9 +31,9 @@ jobs:
       matrix:
         os: ['ubuntu','macos']
         python-version:
+          - "3.12"
           - "3.11"
           - "3.10"
-          - "3.9"
 
     env:
       OPENMM: ${{ matrix.cfg.openmm }}

devtools/conda-envs/espaloma.yaml

@@ -19,8 +19,8 @@ dependencies:
   - openmmforcefields >=0.11.2
   - tqdm
   - pydantic <2  # We need our deps to fix this
-  - dgl =1.1.2
-  - qcportal>=0.5
+  - qcportal >=0.50
+  - dgl =2.3.0
   # Testing
   - pytest
   - pytest-cov
@@ -31,4 +31,4 @@ dependencies:
   - nose-timer
   - coverage
   - sphinx
-  - sphinx_rtd_theme
+  - sphinx_rtd_theme

espaloma/__init__.py

@@ -29,3 +29,6 @@
 __version__ = versions["version"]
 __git_revision__ = versions["full-revisionid"]
 del get_versions, versions
+
+from . import _version
+__version__ = _version.get_versions()['version']